6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol

C30H40F2O4 — CID 157427386

IUPAC6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol
SMILESCCCCCC1COc2cc(C=O)c(F)cc2C1.CCCCCC1COc2cc(CO)c(F)cc2C1
InChIInChI=1S/C15H21FO2.C15H19FO2/c2*1-2-3-4-5-11-6-12-7-14(16)13(9-17)8-15(12)18-10-11/h7-8,11,17H,2-6,9-10H2,1H3;7-9,11H,2-6,10H2,1H3
InChIKeyBQCSDMOBZXUKKB-UHFFFAOYSA-N
MW502.64 g/mol
LogP7.22
Rot. Bonds10

About 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol

6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol (PubChem CID 157427386) has the molecular formula C30H40F2O4 and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol.

Molecular Properties

Compound Name6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol
PubChem CID157427386
Molecular FormulaC30H40F2O4
Molecular Weight502.64 g/mol
Exact Mass502.29
IUPAC Name6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol
SMILESCCCCCC1COc2cc(C=O)c(F)cc2C1.CCCCCC1COc2cc(CO)c(F)cc2C1
InChIInChI=1S/C15H21FO2.C15H19FO2/c2*1-2-3-4-5-11-6-12-7-14(16)13(9-17)8-15(12)18-10-11/h7-8,11,17H,2-6,9-10H2,1H3;7-9,11H,2-6,10H2,1H3
InChIKeyBQCSDMOBZXUKKB-UHFFFAOYSA-N
XLogP7.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-pentyl-3,4-dihydro-2H-chromene
CID 151913158
7-(bromomethyl)-6-fluoro-3-pentyl-3,4-dihydro-2H-chromene;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methyl-triphenylphosphanium;bromide
CID 158654096
9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene
CID 59227707
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
3-[(2S)-4-[6-fluoro-7-(oxetan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethylbutoxy]-2-(6-fluoro-3-propyl-3,4-dihydro-2H-chromen-7-yl)propan-1-ol
CID 163536132
6-dodecyloxepan-2-one
CID 141057550
5-tridecyloxan-2-one
CID 171636062
2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde
CID 169019412
4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 89312628
5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139866393
10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
CID 15250368

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol?
The IUPAC name of 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol (CID 157427386) is 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol.
What is the SMILES notation for 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol?
The canonical SMILES for 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol is CCCCCC1COc2cc(C=O)c(F)cc2C1.CCCCCC1COc2cc(CO)c(F)cc2C1.
What is the InChIKey of 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol?
The InChIKey is BQCSDMOBZXUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2.C15H19FO2/c2*1-2-3-4-5-11-6-12-7-14(16)13(9-17)8-15(12)18-10-11/h7-8,11,17H,2-6,9-10H2,1H3;7-9,11H,2-6,10H2,1H3.
What are the key properties of 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol?
6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol has a molecular weight of 502.64 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-pentyl-3,4-dihydro-2H-chromene-7-carbaldehyde;(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)methanol is sourced from PubChem (CID 157427386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).